(1S,2S)-2-{4-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]piperazin-1-yl}cyclohexan-1-ol

• ChemBase编号: 479779
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCN([C@@H]3[C@@H](O)CCCC3)CC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C19H26N4O3/c24-12-18-20-14-6-5-13(11-15(14)21-18)19(26)23-9-7-22(8-10-23)16-3-1-2-4-17(16)25/h5-6,11,16-17,24-25H,1-4,7-10,12H2,(H,20,21)/t16-,17-/m0/s1
• InChIKey: FQVGIRHYPSSASN-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-{4-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]piperazin-1-yl}cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-{4-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]piperazin-1-yl}cyclohexan-1-ol
• 别名: (1S*,2S*)-2-(4-{[2-(hydroxymethyl)-1H-benzimidazol-5-yl]carbonyl}piperazin-1-yl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 10.692861
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6365911
• LogD (pH = 7.4): 0.037959997
• Log P: 0.4347996
• 摩尔折射率: 98.409 cm^3
• 极化性: 39.041977 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.62
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 3